4-(4-ethyl-1H-1,2,3-triazol-1-yl)-2-fluoroaniline

• ChemBase ID: 61894
• Molecular Formular: C10H11FN4
• Molecular Mass: 206.2195432
• Monoisotopic Mass: 206.09677459
• SMILES: n1n(cc(n1)CC)c1cc(c(cc1)N)F
• Canonical SMILES: CCc1nnn(c1)c1ccc(c(c1)F)N
• InChI: InChI=1S/C10H11FN4/c1-2-7-6-15(14-13-7)8-3-4-10(12)9(11)5-8/h3-6H,2,12H2,1H3
• InChIKey: XJVFPQFPRSBRLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-ethyl-1H-1,2,3-triazol-1-yl)-2-fluoroaniline
• IUPAC Traditional name: 4-(4-ethyl-1,2,3-triazol-1-yl)-2-fluoroaniline
• Synonyms: 4-(4-Ethyl-1H-1,2,3-triazol-1-yl)-2-fluoroaniline

Database IDs

• MDL Number: MFCD20921593
• PubChem SID: 162027633
• PubChem CID: 53242244

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8227149
• LogD (pH = 7.4): 1.8238559
• Log P: 1.8238704
• Molar Refractivity: 56.9119 cm^3
• Polarizability: 20.94013 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58 - 61 °C; 58-61°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%